(2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C27H26F3N5O3 — CID 46076392

IUPAC(2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCCc1nc(N2CCN(C(=O)c3ccccc3OC)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C27H26F3N5O3/c1-3-7-21-31-24(34-12-14-35(15-13-34)26(36)19-10-4-5-11-20(19)37-2)22-23(33-38-25(22)32-21)17-8-6-9-18(16-17)27(28,29)30/h4-6,8-11,16H,3,7,12-15H2,1-2H3
InChIKeyGFDRGHXCZRRDFC-UHFFFAOYSA-N
MW525.53 g/mol
LogP5.23
Rot. Bonds6

About (2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

(2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 46076392) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is (2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID46076392
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC Name(2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCCc1nc(N2CCN(C(=O)c3ccccc3OC)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C27H26F3N5O3/c1-3-7-21-31-24(34-12-14-35(15-13-34)26(36)19-10-4-5-11-20(19)37-2)22-23(33-38-25(22)32-21)17-8-6-9-18(16-17)27(28,29)30/h4-6,8-11,16H,3,7,12-15H2,1-2H3
InChIKeyGFDRGHXCZRRDFC-UHFFFAOYSA-N
XLogP5.23
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 46076392) is (2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is CCCc1nc(N2CCN(C(=O)c3ccccc3OC)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1.
What is the InChIKey of (2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is GFDRGHXCZRRDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-3-7-21-31-24(34-12-14-35(15-13-34)26(36)19-10-4-5-11-20(19)37-2)22-23(33-38-25(22)32-21)17-8-6-9-18(16-17)27(28,29)30/h4-6,8-11,16H,3,7,12-15H2,1-2H3.
What are the key properties of (2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 525.53 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46076392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).